CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190624 (2532868)

Formula C₂₃H₂₁Cl₂N₇O

MW 482.37

InChIKey IHKVJMUPCKDKOP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.13588

PSA 99.73

MR 129.87

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.17164

PM7_Total_Energy_ev -5238.07239

PM7_Electronic_Energy_ev -46026.35369

PM7_Dipole_Debye 7.66222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 466.2

PM7_COSMO_Volue_cubic_ang 555.83

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.411471372161895

OPENEYE_Name 2-[1-[2-[[(3~{R})-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetonitrile

SMILES C(#N)Cc1cc(n(n1)c2ccnc(n2)NC3CCN(C3)C(=O)C4CC4)c5ccc(c(c5)Cl)Cl

Canonical_SMILES N#CCc1nn(c(c1)c1ccc(c(c1)Cl)Cl)c1ccnc(n1)N[C@@H]1CCN(C1)C(=O)C1CC1

InChI 1/C23H21Cl2N7O/c24-18-4-3-15(11-19(18)25)20-12-16(5-8-26)30-32(20)21-6-9-27-23(29-21)28-17-7-10-31(13-17)22(33)14-1-2-14/h3-4,6,9,11-12,14,17H,1-2,5,7,10,13H2,(H,27,28,29)/f/h28H

InChI_3D 1S/C23H21Cl2N7O/c24-18-4-3-15(11-19(18)25)20-12-16(5-8-26)30-32(20)21-6-9-27-23(29-21)28-17-7-10-31(13-17)22(33)14-1-2-14/h3-4,6,9,11-12,14,17H,1-2,5,7,10,13H2,(H,27,28,29)/t17-/m1/s1

AuxInfo 1/1/N:16,17,2,3,23,4,18,1,7,19,5,6,20,21,8,12,22,9,10,11,13,15,14,32,33,24,25,30,27,26,29,28,31/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s2d5;s3;s5d9;d6s8;s6;s4;;;;s16;;s18;;s15s16s17;s18s20;s1s12;t1;s7d14;d12;d13s14;s11s13s26;s15s19s20;s14s22;d15;s9;s10;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s30;/rC:-.8036,-4.659,0;3.5505,-.5681,0;4.5002,-.2548,0;;4.0894,-2.2174,0;1.3689,-3.04,0;0,1.0051,0;3.3413,-1.546,0;5.2483,-.9261,0;5.0467,-1.9109,0;1.6771,-2.0871,0;.369,-3.0388,0;.8674,-.4976,0;1.7348,1.0051,0;4.9912,4.2694,0;6.5105,4.057,0;6.546,3.0576,0;2.4004,4.2325,0;3.2683,4.729,0;3.603,3.1442,0;5.6606,3.5264,0;2.6073,3.2526,0;-.2173,-3.8489,0;-1.3899,-5.4691,0;.8674,1.5126,0;.0553,-2.0889,0;1.7348,0,0;.8674,-1.4976,0;4.0132,4.0613,0;2.6023,1.5026,0;5.3,5.2206,0;6.1979,-.6128,0;5.791,-2.5788,0;3.1784,-.2342,0;4.6026,.2346,0;-.4327,-.2506,0;3.9849,-2.7063,0;1.6629,-3.4445,0;-.4337,1.2538,0;6.9995,4.161,0;6.3232,4.5206,0;6.3921,2.5819,0;7.0412,2.9885,0;1.9245,4.079,0;2.1984,4.6899,0;2.9751,5.1341,0;3.6398,5.0637,0;4.0782,2.9886,0;3.4976,2.6555,0;5.3531,3.1321,0;2.11,3.2014,0;-.6223,-3.5557,0;.1877,-4.1421,0;3.0346,1.2513,0;

Duplicates CHEMBL5190624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.sdf

Formula	C₂₃H₂₁Cl₂N₇O
MW	482.37
InChIKey	IHKVJMUPCKDKOP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.13588
PSA	99.73
MR	129.87
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.17164
PM7_Total_Energy_ev	-5238.07239
PM7_Electronic_Energy_ev	-46026.35369
PM7_Dipole_Debye	7.66222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	466.2
PM7_COSMO_Volue_cubic_ang	555.83
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.411471372161895
OPENEYE_Name	2-[1-[2-[[(3~{R})-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetonitrile
SMILES	C(#N)Cc1cc(n(n1)c2ccnc(n2)NC3CCN(C3)C(=O)C4CC4)c5ccc(c(c5)Cl)Cl
Canonical_SMILES	N#CCc1nn(c(c1)c1ccc(c(c1)Cl)Cl)c1ccnc(n1)N[C@@H]1CCN(C1)C(=O)C1CC1
InChI	1/C23H21Cl2N7O/c24-18-4-3-15(11-19(18)25)20-12-16(5-8-26)30-32(20)21-6-9-27-23(29-21)28-17-7-10-31(13-17)22(33)14-1-2-14/h3-4,6,9,11-12,14,17H,1-2,5,7,10,13H2,(H,27,28,29)/f/h28H
InChI_3D	1S/C23H21Cl2N7O/c24-18-4-3-15(11-19(18)25)20-12-16(5-8-26)30-32(20)21-6-9-27-23(29-21)28-17-7-10-31(13-17)22(33)14-1-2-14/h3-4,6,9,11-12,14,17H,1-2,5,7,10,13H2,(H,27,28,29)/t17-/m1/s1
AuxInfo	1/1/N:16,17,2,3,23,4,18,1,7,19,5,6,20,21,8,12,22,9,10,11,13,15,14,32,33,24,25,30,27,26,29,28,31/E:(1,2)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s2d5;s3;s5d9;d6s8;s6;s4;;;;s16;;s18;;s15s16s17;s18s20;s1s12;t1;s7d14;d12;d13s14;s11s13s26;s15s19s20;s14s22;d15;s9;s10;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s30;/rC:-.8036,-4.659,0;3.5505,-.5681,0;4.5002,-.2548,0;;4.0894,-2.2174,0;1.3689,-3.04,0;0,1.0051,0;3.3413,-1.546,0;5.2483,-.9261,0;5.0467,-1.9109,0;1.6771,-2.0871,0;.369,-3.0388,0;.8674,-.4976,0;1.7348,1.0051,0;4.9912,4.2694,0;6.5105,4.057,0;6.546,3.0576,0;2.4004,4.2325,0;3.2683,4.729,0;3.603,3.1442,0;5.6606,3.5264,0;2.6073,3.2526,0;-.2173,-3.8489,0;-1.3899,-5.4691,0;.8674,1.5126,0;.0553,-2.0889,0;1.7348,0,0;.8674,-1.4976,0;4.0132,4.0613,0;2.6023,1.5026,0;5.3,5.2206,0;6.1979,-.6128,0;5.791,-2.5788,0;3.1784,-.2342,0;4.6026,.2346,0;-.4327,-.2506,0;3.9849,-2.7063,0;1.6629,-3.4445,0;-.4337,1.2538,0;6.9995,4.161,0;6.3232,4.5206,0;6.3921,2.5819,0;7.0412,2.9885,0;1.9245,4.079,0;2.1984,4.6899,0;2.9751,5.1341,0;3.6398,5.0637,0;4.0782,2.9886,0;3.4976,2.6555,0;5.3531,3.1321,0;2.11,3.2014,0;-.6223,-3.5557,0;.1877,-4.1421,0;3.0346,1.2513,0;
Duplicates	CHEMBL5190624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190624.sdf